REMARK  Name = BDB049965
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.586   1.026   1.246  0.00  0.00    +0.055 C 
ATOM      2  C   LIG    1        0.018  -0.354   1.591  0.00  0.00    +0.119 C 
ATOM      3  N   LIG    1       -1.308  -0.424   0.901  0.00  0.00    -0.175 NA
ATOM      4  C   LIG    1       -1.523   0.860   0.189  0.00  0.00    +0.110 C 
ATOM      5  C   LIG    1       -0.116   1.381  -0.059  0.00  0.00    +0.028 C 
ENDROOT
BRANCH   1   9
ATOM      6  C   LIG    1        4.649   2.898   3.128  0.00  0.00    +0.065 C 
ATOM      7  C   LIG    1        4.028   1.990   2.109  0.00  0.00    +0.039 A 
ATOM      8  N   LIG    1        2.678   1.898   2.103  0.00  0.00    -0.256 NA
ATOM      9  C   LIG    1        2.090   1.081   1.198  0.00  0.00    +0.047 A 
ATOM     10  C   LIG    1        2.833   0.339   0.284  0.00  0.00    +0.032 A 
ATOM     11  C   LIG    1        4.227   0.439   0.290  0.00  0.00    -0.012 A 
ATOM     12  C   LIG    1        4.830   1.282   1.224  0.00  0.00    +0.031 A 
BRANCH  11  13
ATOM     13  C   LIG    1        5.019  -0.329  -0.655  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1        6.245   0.050  -1.163  0.00  0.00    +0.116 A 
ATOM     15  N   LIG    1        6.629  -0.940  -2.022  0.00  0.00    -0.274 N 
ATOM     16  C   LIG    1        7.843  -0.994  -2.799  0.00  0.00    +0.172 C 
ATOM     17  N   LIG    1        5.738  -1.941  -2.117  0.00  0.00    -0.179 NA
ATOM     18  C   LIG    1        4.761  -1.569  -1.286  0.00  0.00    +0.142 A 
ENDBRANCH  11  13
ENDBRANCH   1   9
BRANCH   3  19
ATOM     19  S   LIG    1       -2.580  -0.999   1.850  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -2.225  -2.318   2.324  0.00  0.00    -0.151 OA
ATOM     21  O   LIG    1       -3.005   0.055   2.741  0.00  0.00    -0.151 OA
BRANCH  19  22
ATOM     22  C   LIG    1       -3.932  -1.274   0.777  0.00  0.00    +0.190 A 
ATOM     23  N   LIG    1       -4.166  -2.529   0.297  0.00  0.00    -0.260 N 
ATOM     24  H   LIG    1       -3.639  -3.371   0.513  0.00  0.00    +0.190 HD
ATOM     25  N   LIG    1       -5.213  -2.609  -0.542  0.00  0.00    -0.177 NA
ATOM     26  C   LIG    1       -5.699  -1.362  -0.574  0.00  0.00    +0.067 A 
ATOM     27  C   LIG    1       -4.931  -0.491   0.236  0.00  0.00    +0.073 A 
BRANCH  26  28
ATOM     28  C   LIG    1       -6.912  -1.045  -1.402  0.00  0.00    +0.033 C 
ATOM     29  C   LIG    1       -6.594  -0.026  -2.499  0.00  0.00    +0.014 C 
ATOM     30  C   LIG    1       -8.073  -0.553  -0.534  0.00  0.00    +0.014 C 
ENDBRANCH  26  28
ENDBRANCH  19  22
ENDBRANCH   3  19
TORSDOF 5